cis-(1R,2R)-2-cyano-N-[(1S,5R,6R)-3-[5-fluoro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-6-methyl-3-azabicyclo[3.1.0]hexan-1-yl]cyclopropane-1-carboxamide

C19H21FN8O — CID 118878248

IUPACcis-(1R,2R)-2-cyano-N-[(1S,5R,6R)-3-[5-fluoro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-6-methyl-3-azabicyclo[3.1.0]hexan-1-yl]cyclopropane-1-carboxamide
SMILESC[C@@H]1[C@@H]2CN(c3nc(Nc4cnn(C)c4)ncc3F)C[C@]12NC(=O)[C@@H]1C[C@H]1C#N
InChIInChI=1S/C19H21FN8O/c1-10-14-8-28(9-19(10,14)26-17(29)13-3-11(13)4-21)16-15(20)6-22-18(25-16)24-12-5-23-27(2)7-12/h5-7,10-11,13-14H,3,8-9H2,1-2H3,(H,26,29)(H,22,24,25)/t10-,11+,13-,14+,19+/m1/s1
InChIKeyAJIADPABISZKBM-OKIDVHRISA-N
MW396.43 g/mol
LogP1.19
Rot. Bonds5

About cis-(1R,2R)-2-cyano-N-[(1S,5R,6R)-3-[5-fluoro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-6-methyl-3-azabicyclo[3.1.0]hexan-1-yl]cyclopropane-1-carboxamide

cis-(1R,2R)-2-cyano-N-[(1S,5R,6R)-3-[5-fluoro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-6-methyl-3-azabicyclo[3.1.0]hexan-1-yl]cyclopropane-1-carboxamide (PubChem CID 118878248) has the molecular formula C19H21FN8O and a molecular weight of 396.43 g/mol. Its IUPAC name is cis-(1R,2R)-2-cyano-N-[(1S,5R,6R)-3-[5-fluoro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-6-methyl-3-azabicyclo[3.1.0]hexan-1-yl]cyclopropane-1-carboxamide.

Molecular Properties

Compound Namecis-(1R,2R)-2-cyano-N-[(1S,5R,6R)-3-[5-fluoro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-6-methyl-3-azabicyclo[3.1.0]hexan-1-yl]cyclopropane-1-carboxamide
PubChem CID118878248
Molecular FormulaC19H21FN8O
Molecular Weight396.43 g/mol
Exact Mass396.18
IUPAC Namecis-(1R,2R)-2-cyano-N-[(1S,5R,6R)-3-[5-fluoro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-6-methyl-3-azabicyclo[3.1.0]hexan-1-yl]cyclopropane-1-carboxamide
SMILESC[C@@H]1[C@@H]2CN(c3nc(Nc4cnn(C)c4)ncc3F)C[C@]12NC(=O)[C@@H]1C[C@H]1C#N
InChIInChI=1S/C19H21FN8O/c1-10-14-8-28(9-19(10,14)26-17(29)13-3-11(13)4-21)16-15(20)6-22-18(25-16)24-12-5-23-27(2)7-12/h5-7,10-11,13-14H,3,8-9H2,1-2H3,(H,26,29)(H,22,24,25)/t10-,11+,13-,14+,19+/m1/s1
InChIKeyAJIADPABISZKBM-OKIDVHRISA-N
XLogP1.19
TPSA111.76 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.43
LogP ≤ 51.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze cis-(1R,2R)-2-cyano-N-[(1S,5R,6R)-3-[5-fluoro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-6-methyl-3-azabicyclo[3.1.0]hexan-1-yl]cyclopropane-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of cis-(1R,2R)-2-cyano-N-[(1S,5R,6R)-3-[5-fluoro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-6-methyl-3-azabicyclo[3.1.0]hexan-1-yl]cyclopropane-1-carboxamide?
The IUPAC name of cis-(1R,2R)-2-cyano-N-[(1S,5R,6R)-3-[5-fluoro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-6-methyl-3-azabicyclo[3.1.0]hexan-1-yl]cyclopropane-1-carboxamide (CID 118878248) is cis-(1R,2R)-2-cyano-N-[(1S,5R,6R)-3-[5-fluoro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-6-methyl-3-azabicyclo[3.1.0]hexan-1-yl]cyclopropane-1-carboxamide.
What is the SMILES notation for cis-(1R,2R)-2-cyano-N-[(1S,5R,6R)-3-[5-fluoro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-6-methyl-3-azabicyclo[3.1.0]hexan-1-yl]cyclopropane-1-carboxamide?
The canonical SMILES for cis-(1R,2R)-2-cyano-N-[(1S,5R,6R)-3-[5-fluoro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-6-methyl-3-azabicyclo[3.1.0]hexan-1-yl]cyclopropane-1-carboxamide is C[C@@H]1[C@@H]2CN(c3nc(Nc4cnn(C)c4)ncc3F)C[C@]12NC(=O)[C@@H]1C[C@H]1C#N.
What is the InChIKey of cis-(1R,2R)-2-cyano-N-[(1S,5R,6R)-3-[5-fluoro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-6-methyl-3-azabicyclo[3.1.0]hexan-1-yl]cyclopropane-1-carboxamide?
The InChIKey is AJIADPABISZKBM-OKIDVHRISA-N. The full InChI is InChI=1S/C19H21FN8O/c1-10-14-8-28(9-19(10,14)26-17(29)13-3-11(13)4-21)16-15(20)6-22-18(25-16)24-12-5-23-27(2)7-12/h5-7,10-11,13-14H,3,8-9H2,1-2H3,(H,26,29)(H,22,24,25)/t10-,11+,13-,14+,19+/m1/s1.
What are the key properties of cis-(1R,2R)-2-cyano-N-[(1S,5R,6R)-3-[5-fluoro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-6-methyl-3-azabicyclo[3.1.0]hexan-1-yl]cyclopropane-1-carboxamide?
cis-(1R,2R)-2-cyano-N-[(1S,5R,6R)-3-[5-fluoro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-6-methyl-3-azabicyclo[3.1.0]hexan-1-yl]cyclopropane-1-carboxamide has a molecular weight of 396.43 g/mol, XLogP of 1.19, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,2R)-2-cyano-N-[(1S,5R,6R)-3-[5-fluoro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-6-methyl-3-azabicyclo[3.1.0]hexan-1-yl]cyclopropane-1-carboxamide is sourced from PubChem (CID 118878248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).